C18H15ClN4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9S72
FormulaC18H15ClN4O4S
IUPAC InChI Key
CBRJPDQOPRUTMJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-6,8-9,21-22H,7,10H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CS(=O)(=O)c1cc(N[C]2=[N]=C(Nc3c(Cl)ccc4c3OCO4)CC=[N]=2)ccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID313635
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 3:17:08 (hh:mm:ss)

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